PubChemLite - Microginin 568 (C27H41ClN4O7)

Structural Information

Molecular Formula

SMILES

CC(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(C(CCCCCCCCl)N)O

InChI

InChI=1S/C27H41ClN4O7/c1-17(30-25(36)23(34)20(29)8-5-3-2-4-6-14-28)26(37)32-15-7-9-22(32)24(35)31-21(27(38)39)16-18-10-12-19(33)13-11-18/h10-13,17,20-23,33-34H,2-9,14-16,29H2,1H3,(H,30,36)(H,31,35)(H,38,39)

InChIKey

NJDILFPPWHNJRA-UHFFFAOYSA-N

Compound name

2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	569.27364	233.3
[M+Na]+	591.25558	228.5
[M-H]-	567.25908	232.3
[M+NH4]+	586.30018	234.3
[M+K]+	607.22952	226.8
[M+H-H2O]+	551.26362	225.5
[M+HCOO]-	613.26456	238.3
[M+CH3COO]-	627.28021	255.3
[M+Na-2H]-	589.24103	221.2
[M]+	568.26581	232.2
[M]-	568.26691	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.27364

233.3

[M+Na]+

591.25558

228.5

[M-H]-

567.25908

232.3

[M+NH4]+

586.30018

234.3

[M+K]+

607.22952

226.8

[M+H-H2O]+

551.26362

225.5

[M+HCOO]-

613.26456

238.3

[M+CH3COO]-

627.28021

255.3

[M+Na-2H]-

589.24103

221.2

[M]+

568.26581

232.2

[M]-

568.26691

232.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Microginin 568

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe